1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 320769
• 分子式: C21H20F2N4O3
• 平均质量: 414.4053064
• 单一同位素质量: 414.15034696
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H20F2N4O3/c22-16-3-4-20(18(23)10-16)29-14-17-11-19(25-30-17)21(28)27-8-6-26(7-9-27)13-15-2-1-5-24-12-15/h1-5,10-12H,6-9,13-14H2
• InChIKey: UPFSNCJGOLPPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5429909
• LogD (pH = 7.4): 2.1315205
• Log P: 2.147761
• 摩尔折射率: 105.8917 cm^3
• 极化性: 39.419067 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.07
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6